Matrix isolation spectra and ab initio calculations of isothiocyanic acid complexes with carbon monoxide

被引：14

作者：

Wierzejewska, M ^{[1
]}

Olbert-Majkut, A ^{[1
]}

机构：

[1] Wroclaw B Beirut Univ, Fac Chem, PL-50383 Wroclaw, Poland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 12期

关键词：

D O I：

10.1021/jp026379o

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The complexes formed by isothiocyanic acid HNCS and its deuterated analogue DNCS with carbon monoxide have been observed and characterized in argon and nitrogen matrixes. The product bands and their shifts relative to the corresponding monomer absorptions prove that the complexes are hydrogen bonded with the carbon-attached structure OC...HNCS. The structure, energetics, and vibrational properties of the complexes have been calculated by ab initio at the MP2 level. Two stable minima were localized on the potential energy surface. Both involved an almost linear hydrogen bond from the NH group of the isothiocyanic acid molecule to either the carbon or the oxygen atom of the CO molecule. The OC...HNCS and CO...HNCS complexes were found to be weakly bound by -2.84 and -1.33 kcal/mol, respectively.

引用

页码：1928 / 1934

页数：7

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